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BDBM50605104

E3L062651
Internal ID: BDB062651
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB062651/BDB062651.sdf
Basic Properties
Compound ID
E3L062651
Internal ID
BDB062651
Molecular formula
C42H37Cl3N6O5
Molecular weight
812.154000
Exact mass
810.189101
XLogP
10.0295
TPSA
132.7900
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
56 / 8
Activity summary
Kd < 0.10000000 nM
4 activity record(s) imported
InChIKey
GSVXCPWDMIREAJ-DEOSSOPVSA-N
SMILES
C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12
Aliases
BDBM50605104 (preferred) BDBM50605104 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50605104 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50605104 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605104 Open - 10.7270/Q2V69PP3; 10.7270/Q2TF032P PMID: 35420431; 39185935
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062651/BDB062651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062651/BDB062651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062651/BDB062651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062651/BDB062651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062651/BDB062651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50605104 IC50 <0.1 nM Very high DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50605104 Kd <0.1 nM Very high DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50605104 IC50 17 nM High DOI: 10.7270/Q2V69PP3
PMID: 35420431 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50605104 Kd 20 nM High DOI: 10.7270/Q2TF032P
PMID: 39185935 		1